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45438-77-5 molecular structure
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5-(chloromethyl)-1,3-thiazole

ChemBase ID: 310542
Molecular Formular: C4H4ClNS
Molecular Mass: 133.59926
Monoisotopic Mass: 132.97529781
SMILES and InChIs

SMILES:
n1csc(c1)CCl
Canonical SMILES:
ClCc1cncs1
InChI:
InChI=1S/C4H4ClNS/c5-1-4-2-6-3-7-4/h2-3H,1H2
InChIKey:
UZAOOCPKYMGRHG-UHFFFAOYSA-N

Cite this record

CBID:310542 http://www.chembase.cn/molecule-310542.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(chloromethyl)-1,3-thiazole
IUPAC Traditional name
5-(chloromethyl)-1,3-thiazole
Synonyms
5-CHLOROMETHYLTHIAZOLE
5-(chloromethyl)-1,3-thiazole
CAS Number
45438-77-5
MDL Number
MFCD11870130

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.3516487  LogD (pH = 7.4) 1.3517193 
Log P 1.3517201  Molar Refractivity 30.9174 cm3
Polarizability 11.848812 Å3 Polar Surface Area 12.89 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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